methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate

C10H19NO4S — CID 79032500

IUPACmethyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)C(C)C)C1
InChIInChI=1S/C10H19NO4S/c1-8(2)16(13,14)11-6-4-5-9(7-11)10(12)15-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeySIOXUJTWQXSAEL-VIFPVBQESA-N
MW249.33 g/mol
LogP0.61
Rot. Bonds3

About methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate

methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate (PubChem CID 79032500) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
PubChem CID79032500
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)C(C)C)C1
InChIInChI=1S/C10H19NO4S/c1-8(2)16(13,14)11-6-4-5-9(7-11)10(12)15-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeySIOXUJTWQXSAEL-VIFPVBQESA-N
XLogP0.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
CID 115536276
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
(3R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120444
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
(3,4-dimethoxyphenyl)-(1-propan-2-ylsulfonylpiperidin-3-yl)methanone
CID 45219831
methyl 1-cyclopentylsulfonylpyrrolidine-3-carboxylate
CID 115602676

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate (CID 79032500) is methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)C(C)C)C1.
What is the InChIKey of methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is SIOXUJTWQXSAEL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(2)16(13,14)11-6-4-5-9(7-11)10(12)15-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate?
methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 249.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 79032500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).